2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol

C17H12BrFN4O2 — CID 159253506

IUPAC2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol
SMILESOc1ccc(CCc2ccc3oc(-c4nn[nH]n4)cc3c2F)cc1Br
InChIInChI=1S/C17H12BrFN4O2/c18-12-7-9(2-5-13(12)24)1-3-10-4-6-14-11(16(10)19)8-15(25-14)17-20-22-23-21-17/h2,4-8,24H,1,3H2,(H,20,21,22,23)
InChIKeyYIMJWJVTAIKWKX-UHFFFAOYSA-N
MW403.21 g/mol
LogP4.01
Rot. Bonds4

About 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol

2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol (PubChem CID 159253506) has the molecular formula C17H12BrFN4O2 and a molecular weight of 403.21 g/mol. Its IUPAC name is 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol
PubChem CID159253506
Molecular FormulaC17H12BrFN4O2
Molecular Weight403.21 g/mol
Exact Mass402.01
IUPAC Name2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol
SMILESOc1ccc(CCc2ccc3oc(-c4nn[nH]n4)cc3c2F)cc1Br
InChIInChI=1S/C17H12BrFN4O2/c18-12-7-9(2-5-13(12)24)1-3-10-4-6-14-11(16(10)19)8-15(25-14)17-20-22-23-21-17/h2,4-8,24H,1,3H2,(H,20,21,22,23)
InChIKeyYIMJWJVTAIKWKX-UHFFFAOYSA-N
XLogP4.01
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol?
The IUPAC name of 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol (CID 159253506) is 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol.
What is the SMILES notation for 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol?
The canonical SMILES for 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol is Oc1ccc(CCc2ccc3oc(-c4nn[nH]n4)cc3c2F)cc1Br.
What is the InChIKey of 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol?
The InChIKey is YIMJWJVTAIKWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O2/c18-12-7-9(2-5-13(12)24)1-3-10-4-6-14-11(16(10)19)8-15(25-14)17-20-22-23-21-17/h2,4-8,24H,1,3H2,(H,20,21,22,23).
What are the key properties of 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol?
2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol has a molecular weight of 403.21 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[4-fluoro-2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]ethyl]phenol is sourced from PubChem (CID 159253506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).